HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 6.150 | 10.936 | 14.935 | 90.00 | 97.25 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.089 | 10.848 | 14.876 | 90.00 | 96.07 | 90.00 | -602.042 eV | 0.47% | Download CIF |
| MACE-OFF | P21/c (14) | 6.285 | 10.744 | 14.285 | 90.00 | 97.77 | 90.00 | -83874.416 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 6.156 | 10.945 | 14.950 | 90.00 | 97.33 | 90.00 | -601.512 eV | 0.05% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.248 | 10.738 | 14.747 | 90.00 | 93.31 | 90.00 | -602.050 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.443 | 10.564 | 13.691 | 90.00 | 93.15 | 90.00 | -83874.410 kJ/mol | 3.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.390 | 10.731 | 14.446 | 90.00 | 93.41 | 90.00 | -601.392 eV | 1.87% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.